Segui
Martin Stroet
Titolo
Citata da
Citata da
Anno
An automated force field topology builder (ATB) and repository: version 1.0
AK Malde, L Zuo, M Breeze, M Stroet, D Poger, PC Nair, C Oostenbrink, ...
Journal of chemical theory and computation 7 (12), 4026-4037, 2011
17032011
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
KB Koziara, M Stroet, AK Malde, AE Mark
Journal of computer-aided molecular design 28, 221-233, 2014
5082014
Automated topology builder version 3.0: Prediction of solvation free enthalpies in water and hexane
M Stroet, B Caron, KM Visscher, DP Geerke, AK Malde, AE Mark
Journal of chemical theory and computation 14 (11), 5834-5845, 2018
3672018
Real cost of speed: the effect of a time-saving multiple-time-stepping algorithm on the accuracy of molecular dynamics simulations
S Reißer, D Poger, M Stroet, AE Mark
Journal of chemical theory and computation 13 (6), 2367-2372, 2017
552017
Elucidating the spatial arrangement of emitter molecules in organic light‐emitting diode films
C Tonnelé, M Stroet, B Caron, AJ Clulow, RCR Nagiri, AK Malde, PL Burn, ...
Angewandte Chemie International Edition 56 (29), 8402-8406, 2017
452017
Understanding the effect of pH on the solubility and aggregation extent of humic acid in solution by combining simulation and the experiment
T Lan, P Wu, Z Liu, M Stroet, J Liao, Z Chai, AE Mark, N Liu, D Wang
Environmental science & technology 56 (2), 917-927, 2022
382022
The molecular origin of anisotropic emission in an organic light-emitting diode
T Lee, B Caron, M Stroet, DM Huang, PL Burn, AE Mark
Nano Letters 17 (10), 6464-6468, 2017
382017
Optimization of empirical force fields by parameter space mapping: A single-step perturbation approach
M Stroet, KB Koziara, AK Malde, AE Mark
Journal of chemical theory and computation 13 (12), 6201-6212, 2017
272017
Predicting the prevalence of alternative warfarin tautomers in solution
AK Malde, M Stroet, B Caron, KM Visscher, AE Mark
Journal of chemical theory and computation 14 (8), 4405-4415, 2018
112018
Integrated science support for managing Australia’s tropical rivers: a case study in the Daly river catchment
F Pantus, CL Barton, L Bradford, M Stroet
TRaCK consortium, Charles Darwin University, Darwin, 2011
112011
Curved or linear? Predicting the 3‐dimensional structure of α‐helical antimicrobial peptides in an amphipathic environment
G van den Bergen, M Stroet, B Caron, D Poger, AE Mark
FEBS letters 594 (6), 1062-1080, 2020
82020
Self-cyclisation as a general and efficient platform for peptide and protein macrocyclisation
X Jia, YKY Chin, AH Zhang, T Crawford, Y Zhu, NL Fletcher, Z Zhou, ...
Communications Chemistry 6 (1), 48, 2023
52023
Computational modelling of optical tweezers with many degrees of freedom using dynamic simulation: cylinders, nanowires, and multiple particles
Y Cao, AB Stilgoe, M Stroet, VLY Loke, L Chen, TA Nieminen, ...
Optical Trapping and Optical Micromanipulation IX 8458, 455-462, 2012
42012
PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies
M Stroet, S Sanderson, AV Sanzogni, S Nada, T Lee, B Caron, AE Mark, ...
Journal of Chemical Information and Modeling 63 (1), 2-8, 2022
32022
Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR
S Kuschert, M Stroet, YKY Chin, AC Conibear, X Jia, T Lee, CRO Bartling, ...
Magnetic Resonance 4 (1), 57-72, 2023
22023
Engineering Transferable Atomic Force Fields: Empirical Optimization of Hydrocarbon Lennard–Jones Interactions by Direct Mapping of Parameter Space
Z Zhou, AE Mark, M Stroet
Journal of Chemical Theory and Computation 19 (13), 4074-4087, 2023
12023
Improving the accuracy of molecular dynamics simulations: parameterisation of interaction potentials for small molecules
M Stroet
12018
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules
M Stroet, B Caron, MS Engler, J van der Woning, A Kauffmann, M van Dijk, ...
Journal of Computer-Aided Molecular Design 37 (8), 357-371, 2023
2023
Australasian Computational and Simulation Commons (ACSC)
AE Mark, M Stroet, S Nada
The University of Queensland, 2022
2022
The Automated Topology Builder Version 3.0 (ATB3. 0): Prediction of Solvation Free Enthalpies in Water and Hexane.
M Stroet, B Caron, KM Visscher, DP Geerke, AK Malde, AE Mark
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–20